3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline hydrochloride

• ChemBase ID: 121664
• Molecular Formular: C14H11Cl2N3O
• Molecular Mass: 308.16264
• Monoisotopic Mass: 307.02791735
• SMILES: n1c(noc1c1cc(N)ccc1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)c1cccc(c1)N.Cl
• InChI: InChI=1S/C14H10ClN3O.ClH/c15-11-6-4-9(5-7-11)13-17-14(19-18-13)10-2-1-3-12(16)8-10;/h1-8H,16H2;1H
• InChIKey: VTVSBFVRHOBRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline hydrochloride
• IUPAC Traditional name: 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline hydrochloride
• Synonyms: 3-(3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl)aniline hydrochloride

Database IDs

• PubChem SID: 162216017
• PubChem CID: 51051852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.982042
• LogD (pH = 7.4): 3.9837718
• Log P: 3.983794
• Molar Refractivity: 96.692 cm^3
• Polarizability: 28.998018 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl